ChemSpider 2D Image | 2-Methyl-2-propanyl {1-(diethylamino)-4-[dimethyl(phenyl)silyl]-2,3-dimethyl-1-oxo-4-penten-2-yl}carbamate | C24H40N2O3Si

2-Methyl-2-propanyl {1-(diethylamino)-4-[dimethyl(phenyl)silyl]-2,3-dimethyl-1-oxo-4-penten-2-yl}carbamate

  • Molecular FormulaC24H40N2O3Si
  • Average mass432.672 Da
  • Monoisotopic mass432.280823 Da
  • ChemSpider ID4416939

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

{1-(Diéthylamino)-4-[diméthyl(phényl)silyl]-2,3-diméthyl-1-oxo-4-pentén-2-yl}carbamate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
2-Methyl-2-propanyl {1-(diethylamino)-4-[dimethyl(phenyl)silyl]-2,3-dimethyl-1-oxo-4-penten-2-yl}carbamate [ACD/IUPAC Name]
2-Methyl-2-propanyl-{1-(diethylamino)-4-[dimethyl(phenyl)silyl]-2,3-dimethyl-1-oxo-4-penten-2-yl}carbamat [German] [ACD/IUPAC Name]
Carbamic acid, N-[1-[(diethylamino)carbonyl]-3-(dimethylphenylsilyl)-1,2-dimethyl-3-buten-1-yl]-, 1,1-dimethylethyl ester [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 529.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.4±3.0 kJ/mol
Flash Point: 274.0±30.1 °C
Index of Refraction: 1.507
Molar Refractivity: 127.9±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 6.63
ACD/LogD (pH 5.5): 5.89
ACD/BCF (pH 5.5): 17513.33
ACD/KOC (pH 5.5): 37930.54
ACD/LogD (pH 7.4): 5.89
ACD/BCF (pH 7.4): 17500.02
ACD/KOC (pH 7.4): 37901.73
Polar Surface Area: 59 Å2
Polarizability: 50.7±0.5 10-24cm3
Surface Tension: 35.1±5.0 dyne/cm
Molar Volume: 429.9±5.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  6.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  464.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.34E-009  (Modified Grain method)
    Subcooled liquid VP: 2.14E-007 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.003965
       log Kow used: 6.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.89218 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.66E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.232E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.66  (KowWin est)
  Log Kaw used:  -6.636  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.296
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5915
   Biowin2 (Non-Linear Model)     :   0.2531
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7398  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3206  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2514
   Biowin6 (MITI Non-Linear Model):   0.0019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6363
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.85E-005 Pa (2.14E-007 mm Hg)
  Log Koa (Koawin est  ): 13.296
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.105 
       Octanol/air (Koa) model:  4.85 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.792 
       Mackay model           :  0.894 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  88.1079 E-12 cm3/molecule-sec
      Half-Life =     0.121 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.457 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.843 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.012E+005
      Log Koc:  5.700 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.928E-006  L/mol-sec
  Kb Half-Life at pH 8:    4456.481  years  
  Kb Half-Life at pH 7: 4.456E+004  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.425 (BCF = 2.66e+004)
       log Kow used: 6.66 (estimated)

 Volatilization from Water:
    Henry LC:  5.66E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.152E+005  hours   (8965 days)
    Half-Life from Model Lake : 2.348E+006  hours   (9.781E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.62  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.84  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00799         2.6          1000       
   Water     0.89            4.32e+003    1000       
   Soil      45.6            8.64e+003    1000       
   Sediment  53.5            3.89e+004    0          
     Persistence Time: 1.12e+004 hr

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